2,2-dimethyl-6-{3-[(4-propyl-1H-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}-3,4-dihydro-2H-pyran-4-one

• ChemBase编号: 715731
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: C1(=CC(=O)CC(O1)(C)C)C(=O)N1CC(Cn2nnc(c2)CCC)CCC1
• Canonical SMILES: CCCc1nnn(c1)CC1CCCN(C1)C(=O)C1=CC(=O)CC(O1)(C)C
• InChI: InChI=1S/C19H28N4O3/c1-4-6-15-13-23(21-20-15)12-14-7-5-8-22(11-14)18(25)17-9-16(24)10-19(2,3)26-17/h9,13-14H,4-8,10-12H2,1-3H3
• InChIKey: CQMMZUFVYXZVLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethyl-6-{3-[(4-propyl-1H-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}-3,4-dihydro-2H-pyran-4-one
• IUPAC传统名: 2,2-dimethyl-6-{3-[(4-propyl-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}-3H-pyran-4-one
• 别名: 2,2-dimethyl-6-({3-[(4-propyl-1H-1,2,3-triazol-1-yl)methyl]piperidin-1-yl}carbonyl)-2,3-dihydro-4H-pyran-4-on

理论计算性质

JChem

• Acid pKa: 18.369015
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7942767
• LogD (pH = 7.4): 1.7942827
• Log P: 1.7942827
• 摩尔折射率: 111.0096 cm^3
• 极化性: 37.79622 Å^3
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.0
• LOG S: -3.54
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 5